3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide

C48H44N4 — CID 145313153

IUPAC3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)C1=CC=C(C)CC1)c1cccc(C(N)/C(=C2\NC(c3ccccc3)=Cc3ccccc32)c2ccccc2)c1)c1ccc(C)cc1
InChIInChI=1S/C48H44N4/c1-32-22-26-36(27-23-32)34(3)50-48(51-35(4)37-28-24-33(2)25-29-37)42-20-13-19-41(30-42)46(49)45(39-16-9-6-10-17-39)47-43-21-12-11-18-40(43)31-44(52-47)38-14-7-5-8-15-38/h5-24,26-28,30-31,46,52H,3,25,29,49H2,1-2,4H3/b47-45-,50-48-,51-35+
InChIKeyYLQQDZLKONWBJH-BCJRZCOSSA-N
MW676.91 g/mol
LogP11.21
Rot. Bonds8

About 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide

3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide (PubChem CID 145313153) has the molecular formula C48H44N4 and a molecular weight of 676.91 g/mol. Its IUPAC name is 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide
PubChem CID145313153
Molecular FormulaC48H44N4
Molecular Weight676.91 g/mol
Exact Mass676.36
IUPAC Name3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)C1=CC=C(C)CC1)c1cccc(C(N)/C(=C2\NC(c3ccccc3)=Cc3ccccc32)c2ccccc2)c1)c1ccc(C)cc1
InChIInChI=1S/C48H44N4/c1-32-22-26-36(27-23-32)34(3)50-48(51-35(4)37-28-24-33(2)25-29-37)42-20-13-19-41(30-42)46(49)45(39-16-9-6-10-17-39)47-43-21-12-11-18-40(43)31-44(52-47)38-14-7-5-8-15-38/h5-24,26-28,30-31,46,52H,3,25,29,49H2,1-2,4H3/b47-45-,50-48-,51-35+
InChIKeyYLQQDZLKONWBJH-BCJRZCOSSA-N
XLogP11.21
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
N'-[1-[7-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]ethenyl]-3-phenyl-N-[1-(3-phenylphenyl)ethylidene]benzenecarboximidamide
CID 144939324
N-methylidene-6-(4-methylphenyl)-N'-(1-phenylethenyl)-9H-fluorene-3-carboximidamide
CID 145108666
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
aniline;N-[1-[4-methyl-5-(8-methyl-14-azatricyclo[8.3.1.02,7]tetradeca-1(13),2,4,6,9,11-hexaen-9-yl)cyclohexa-1,5-dien-1-yl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 142477067
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide
CID 135247116
3-bromo-5-phenyl-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide;methane
CID 145257325
N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
CID 146477853
3-phenyl-N'-[C-(3-phenylphenyl)-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]benzenecarboximidamide
CID 145000761
N'-[1-(8-methyldibenzothiophen-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide;4-methyl-9H-fluorene;1-methyl-4-phenylbenzene
CID 145007171

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide?
The IUPAC name of 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide (CID 145313153) is 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide is C=C(/N=C(\N=C(/C)C1=CC=C(C)CC1)c1cccc(C(N)/C(=C2\NC(c3ccccc3)=Cc3ccccc32)c2ccccc2)c1)c1ccc(C)cc1.
What is the InChIKey of 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide?
The InChIKey is YLQQDZLKONWBJH-BCJRZCOSSA-N. The full InChI is InChI=1S/C48H44N4/c1-32-22-26-36(27-23-32)34(3)50-48(51-35(4)37-28-24-33(2)25-29-37)42-20-13-19-41(30-42)46(49)45(39-16-9-6-10-17-39)47-43-21-12-11-18-40(43)31-44(52-47)38-14-7-5-8-15-38/h5-24,26-28,30-31,46,52H,3,25,29,49H2,1-2,4H3/b47-45-,50-48-,51-35+.
What are the key properties of 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide?
3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide has a molecular weight of 676.91 g/mol, XLogP of 11.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-1-amino-2-phenyl-2-(3-phenyl-2H-isoquinolin-1-ylidene)ethyl]-N-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethylidene]-N'-[1-(4-methylphenyl)ethenyl]benzenecarboximidamide is sourced from PubChem (CID 145313153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).